N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 438614
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ncoc1C)C
• InChI: InChI=1S/C16H15FN4O2/c1-11-15(18-10-23-11)16(22)20(2)8-12-7-19-21(9-12)14-5-3-13(17)4-6-14/h3-7,9-10H,8H2,1-2H3
• InChIKey: LJZXIBRXXXXZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7515035
• LogD (pH = 7.4): 1.7515345
• Log P: 1.7515348
• 摩尔折射率: 83.6076 cm^3
• 极化性: 30.976837 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.14
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4